REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3abl_1_K DATA FIRST_RESID 6 DATA SEQUENCE APDFHDKYGN AVLASGATFC VAVWVYMATQ IGIEWNPSPV GRVTPKEWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.584 177.584 -0.000 0.000 1.274 6 A CA 0.000 52.037 52.037 0.001 0.000 0.836 6 A CB 0.000 19.001 19.000 0.002 0.000 0.831 7 P HA 0.298 nan 4.420 nan 0.000 0.261 7 P C -0.423 176.865 177.300 -0.020 0.000 1.183 7 P CA 0.470 63.553 63.100 -0.029 0.000 0.761 7 P CB 0.322 31.982 31.700 -0.067 0.000 0.785 8 D N 1.360 121.764 120.400 0.007 0.000 2.478 8 D HA 0.014 4.654 4.640 -0.000 0.000 0.274 8 D C 0.987 177.278 176.300 -0.015 0.000 1.234 8 D CA -0.697 53.318 54.000 0.025 0.000 1.069 8 D CB -0.117 40.731 40.800 0.080 0.000 1.113 8 D HN 0.244 nan 8.370 nan 0.000 0.571 9 F N 0.088 119.930 119.950 -0.181 0.000 2.147 9 F HA -0.293 4.234 4.527 -0.000 0.000 0.301 9 F C 2.144 177.853 175.800 -0.150 0.000 1.084 9 F CA 1.893 59.804 58.000 -0.148 0.000 1.268 9 F CB -0.039 38.806 39.000 -0.258 0.000 1.009 9 F HN 0.298 nan 8.300 nan 0.000 0.486 10 H N -0.592 118.609 119.070 0.219 0.000 2.403 10 H HA -0.071 4.485 4.556 -0.000 0.000 0.298 10 H C 1.829 177.140 175.328 -0.028 0.000 1.059 10 H CA 1.351 57.481 56.048 0.137 0.000 1.363 10 H CB -0.657 29.204 29.762 0.165 0.000 1.410 10 H HN 0.324 nan 8.280 nan 0.000 0.528 11 D N 1.355 121.775 120.400 0.034 0.000 2.117 11 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 11 D C 1.984 178.175 176.300 -0.182 0.000 0.987 11 D CA 1.027 54.997 54.000 -0.051 0.000 0.829 11 D CB 0.064 40.837 40.800 -0.045 0.000 0.961 11 D HN 0.395 nan 8.370 nan 0.000 0.460 12 K N -0.576 119.612 120.400 -0.354 0.000 2.076 12 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 12 K C 1.478 177.597 176.600 -0.801 0.000 1.051 12 K CA 0.840 56.735 56.287 -0.653 0.000 0.949 12 K CB 0.061 31.954 32.500 -1.011 0.000 0.726 12 K HN 0.203 nan 8.250 nan 0.000 0.443 13 Y N -0.573 119.484 120.300 -0.406 0.000 2.430 13 Y HA 0.257 4.807 4.550 -0.000 0.000 0.248 13 Y C 2.126 177.890 175.900 -0.226 0.000 1.108 13 Y CA -0.290 57.546 58.100 -0.439 0.000 1.264 13 Y CB -0.292 37.627 38.460 -0.902 0.000 1.172 13 Y HN 0.041 nan 8.280 nan 0.000 0.520 14 G N 1.360 110.147 108.800 -0.021 0.000 2.553 14 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.218 14 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.218 14 G C 1.600 176.539 174.900 0.064 0.000 1.195 14 G CA 1.597 46.753 45.100 0.094 0.000 0.779 14 G HN 0.304 nan 8.290 nan 0.000 0.577 15 N N 1.261 119.975 118.700 0.024 0.000 2.223 15 N HA -0.063 4.677 4.740 -0.000 0.000 0.185 15 N C 2.390 177.922 175.510 0.037 0.000 1.016 15 N CA 1.276 54.341 53.050 0.025 0.000 0.863 15 N CB -0.379 38.111 38.487 0.005 0.000 0.983 15 N HN 0.388 nan 8.380 nan 0.000 0.429 16 A N 0.909 123.754 122.820 0.042 0.000 1.855 16 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 16 A C 2.513 180.136 177.584 0.065 0.000 1.195 16 A CA 0.855 52.922 52.037 0.052 0.000 0.610 16 A CB -0.792 18.247 19.000 0.065 0.000 0.837 16 A HN 0.046 nan 8.150 nan 0.000 0.444 17 V N 0.103 120.068 119.914 0.086 0.000 2.278 17 V HA -0.304 3.816 4.120 -0.000 0.000 0.251 17 V C 2.531 178.684 176.094 0.097 0.000 1.062 17 V CA 2.307 64.671 62.300 0.106 0.000 1.038 17 V CB -0.919 31.006 31.823 0.171 0.000 0.646 17 V HN 0.588 nan 8.190 nan 0.000 0.447 18 L N 0.558 121.835 121.223 0.090 0.000 2.005 18 L HA -0.037 4.303 4.340 -0.000 0.000 0.207 18 L C 2.487 179.400 176.870 0.071 0.000 1.072 18 L CA 2.420 57.306 54.840 0.077 0.000 0.744 18 L CB -1.124 40.973 42.059 0.064 0.000 0.895 18 L HN 0.215 nan 8.230 nan 0.000 0.433 19 A N -1.032 121.825 122.820 0.061 0.000 1.883 19 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 19 A C 2.528 180.157 177.584 0.075 0.000 1.186 19 A CA 2.560 54.632 52.037 0.058 0.000 0.624 19 A CB -1.208 17.820 19.000 0.045 0.000 0.822 19 A HN 0.657 nan 8.150 nan 0.000 0.444 20 S N -0.857 114.888 115.700 0.075 0.000 2.425 20 S HA 0.147 4.617 4.470 -0.000 0.000 0.225 20 S C 2.076 176.758 174.600 0.137 0.000 1.024 20 S CA 1.217 59.469 58.200 0.088 0.000 0.951 20 S CB -0.867 62.365 63.200 0.053 0.000 0.796 20 S HN 0.677 nan 8.310 nan 0.000 0.498 21 G N 1.669 110.545 108.800 0.126 0.000 2.476 21 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.218 21 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.218 21 G C 1.723 176.749 174.900 0.209 0.000 1.164 21 G CA 1.118 46.327 45.100 0.181 0.000 0.768 21 G HN 0.828 nan 8.290 nan 0.000 0.560 22 A N -0.076 122.828 122.820 0.140 0.000 1.873 22 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 22 A C 2.536 180.192 177.584 0.119 0.000 1.186 22 A CA 2.434 54.536 52.037 0.109 0.000 0.616 22 A CB -0.968 18.073 19.000 0.069 0.000 0.823 22 A HN 0.300 nan 8.150 nan 0.000 0.442 23 T N -0.726 113.907 114.554 0.132 0.000 2.720 23 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 23 T C 1.612 176.412 174.700 0.167 0.000 1.037 23 T CA 1.711 63.887 62.100 0.127 0.000 1.144 23 T CB -0.378 68.560 68.868 0.117 0.000 0.864 23 T HN 0.510 nan 8.240 nan 0.000 0.444 24 F N 0.890 120.880 119.950 0.067 0.000 2.113 24 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 24 F C 2.619 178.495 175.800 0.127 0.000 1.103 24 F CA 0.496 58.542 58.000 0.076 0.000 1.248 24 F CB -1.018 38.021 39.000 0.065 0.000 0.999 24 F HN 0.200 nan 8.300 nan 0.000 0.475 25 C N 0.041 119.370 119.300 0.049 0.000 2.413 25 C HA -0.167 4.293 4.460 -0.000 0.000 0.277 25 C C 2.803 177.847 174.990 0.089 0.000 1.228 25 C CA 1.686 60.734 59.018 0.051 0.000 1.731 25 C CB -1.282 26.533 27.740 0.125 0.000 2.042 25 C HN 0.422 nan 8.230 nan 0.000 0.468 26 V N 1.434 121.385 119.914 0.061 0.000 2.295 26 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 26 V C 2.828 178.968 176.094 0.077 0.000 1.049 26 V CA 2.317 64.656 62.300 0.064 0.000 1.024 26 V CB -1.376 30.474 31.823 0.044 0.000 0.648 26 V HN 0.707 nan 8.190 nan 0.000 0.447 27 A N -0.467 122.372 122.820 0.032 0.000 1.865 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 27 A C 2.471 180.063 177.584 0.014 0.000 1.191 27 A CA 2.365 54.416 52.037 0.024 0.000 0.623 27 A CB -0.923 18.085 19.000 0.013 0.000 0.826 27 A HN 0.387 nan 8.150 nan 0.000 0.444 28 V N -1.960 117.874 119.914 -0.133 0.000 2.667 28 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 28 V C 2.024 178.101 176.094 -0.030 0.000 1.065 28 V CA 1.746 63.944 62.300 -0.169 0.000 1.083 28 V CB -0.585 30.938 31.823 -0.501 0.000 0.692 28 V HN 0.722 nan 8.190 nan 0.000 0.468 29 W N -0.527 120.738 121.300 -0.059 0.000 2.453 29 W HA 0.024 4.684 4.660 -0.000 0.000 0.289 29 W C 2.433 178.981 176.519 0.048 0.000 1.215 29 W CA 1.607 58.958 57.345 0.009 0.000 1.297 29 W CB -0.596 28.859 29.460 -0.008 0.000 1.113 29 W HN 0.026 nan 8.180 nan 0.000 0.551 30 V N -0.165 119.894 119.914 0.242 0.000 2.332 30 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 30 V C 1.855 178.036 176.094 0.144 0.000 1.055 30 V CA 2.130 64.524 62.300 0.155 0.000 1.038 30 V CB -1.170 30.720 31.823 0.111 0.000 0.651 30 V HN 0.258 nan 8.190 nan 0.000 0.450 31 Y N -0.067 120.254 120.300 0.034 0.000 2.114 31 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 31 Y C 2.637 178.547 175.900 0.017 0.000 1.143 31 Y CA 2.434 60.542 58.100 0.013 0.000 1.135 31 Y CB -0.206 38.241 38.460 -0.022 0.000 0.980 31 Y HN 0.152 nan 8.280 nan 0.000 0.499 32 M N -0.106 119.537 119.600 0.072 0.000 2.106 32 M HA -0.251 4.229 4.480 -0.000 0.000 0.259 32 M C 2.088 178.404 176.300 0.026 0.000 1.068 32 M CA 2.324 57.608 55.300 -0.027 0.000 1.100 32 M CB -0.393 32.134 32.600 -0.122 0.000 1.351 32 M HN 0.454 nan 8.290 nan 0.000 0.404 33 A N -0.641 122.280 122.820 0.168 0.000 1.970 33 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 33 A C 1.958 179.739 177.584 0.328 0.000 1.170 33 A CA 1.816 54.098 52.037 0.410 0.000 0.645 33 A CB -0.711 18.460 19.000 0.286 0.000 0.816 33 A HN 0.701 nan 8.150 nan 0.000 0.447 34 T N -5.269 109.337 114.554 0.086 0.000 2.985 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.254 34 T C 1.191 175.843 174.700 -0.080 0.000 1.021 34 T CA 0.225 62.345 62.100 0.034 0.000 0.957 34 T CB 0.293 69.165 68.868 0.007 0.000 1.047 34 T HN 0.236 nan 8.240 nan 0.000 0.511 35 Q N 0.852 120.494 119.800 -0.264 0.000 2.189 35 Q HA 0.418 4.758 4.340 -0.000 0.000 0.223 35 Q C 1.368 177.151 176.000 -0.363 0.000 0.828 35 Q CA 0.163 55.741 55.803 -0.376 0.000 0.967 35 Q CB 0.982 29.279 28.738 -0.736 0.000 1.139 35 Q HN 0.840 nan 8.270 nan 0.000 0.497 36 I N -4.838 115.564 120.570 -0.281 0.000 3.947 36 I HA 0.543 4.713 4.170 -0.000 0.000 0.327 36 I C 0.764 176.811 176.117 -0.116 0.000 1.519 36 I CA 0.152 61.336 61.300 -0.194 0.000 1.122 36 I CB 0.686 38.577 38.000 -0.181 0.000 1.146 36 I HN 0.053 nan 8.210 nan 0.000 0.442 37 G N 2.164 110.908 108.800 -0.093 0.000 2.157 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.239 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.239 37 G C 0.116 174.950 174.900 -0.110 0.000 0.982 37 G CA -0.066 44.989 45.100 -0.076 0.000 0.650 37 G HN 0.441 nan 8.290 nan 0.000 0.527 38 I N 1.032 121.508 120.570 -0.158 0.000 2.710 38 I HA 0.229 4.399 4.170 -0.000 0.000 0.286 38 I C 0.709 176.633 176.117 -0.323 0.000 1.181 38 I CA 0.241 61.348 61.300 -0.321 0.000 1.430 38 I CB 0.846 38.517 38.000 -0.548 0.000 1.367 38 I HN 0.186 nan 8.210 nan 0.000 0.577 39 E N 6.058 126.058 120.200 -0.333 0.000 2.055 39 E HA 0.143 4.493 4.350 -0.000 0.000 0.274 39 E C -0.301 176.160 176.600 -0.231 0.000 0.949 39 E CA -0.319 55.974 56.400 -0.179 0.000 0.775 39 E CB 0.473 30.115 29.700 -0.097 0.000 1.097 39 E HN 0.397 nan 8.360 nan 0.000 0.404 40 W N 3.283 124.579 121.300 -0.007 0.000 2.584 40 W HA 0.101 4.761 4.660 -0.000 0.000 0.264 40 W C 0.513 177.031 176.519 -0.001 0.000 1.264 40 W CA 0.278 57.623 57.345 -0.000 0.000 1.306 40 W CB 0.030 29.492 29.460 0.002 0.000 1.110 40 W HN 0.645 nan 8.180 nan 0.000 0.606 41 N N 0.343 119.146 118.700 0.173 0.000 2.696 41 N HA -0.142 4.598 4.740 -0.000 0.000 0.256 41 N C -2.190 173.389 175.510 0.114 0.000 1.031 41 N CA 0.571 53.684 53.050 0.105 0.000 0.730 41 N CB -0.733 37.792 38.487 0.063 0.000 0.894 41 N HN 0.043 nan 8.380 nan 0.000 0.544 42 P HA 0.154 nan 4.420 nan 0.000 0.274 42 P C -0.139 177.189 177.300 0.046 0.000 1.256 42 P CA -0.496 62.651 63.100 0.078 0.000 0.795 42 P CB 0.761 32.497 31.700 0.060 0.000 1.038 43 S N 0.780 116.498 115.700 0.030 0.000 2.552 43 S HA 0.061 4.531 4.470 -0.000 0.000 0.289 43 S C -1.239 173.371 174.600 0.017 0.000 1.304 43 S CA -0.931 57.281 58.200 0.019 0.000 1.063 43 S CB -0.354 62.853 63.200 0.012 0.000 0.848 43 S HN 0.283 nan 8.310 nan 0.000 0.499 44 P HA 0.026 nan 4.420 nan 0.000 0.226 44 P C 0.097 177.403 177.300 0.011 0.000 1.153 44 P CA 0.181 63.288 63.100 0.013 0.000 0.777 44 P CB -0.206 31.500 31.700 0.010 0.000 0.794 45 V N 1.094 121.013 119.914 0.008 0.000 2.509 45 V HA 0.187 4.307 4.120 -0.000 0.000 0.297 45 V C 1.826 177.924 176.094 0.006 0.000 1.014 45 V CA 1.649 63.953 62.300 0.007 0.000 1.127 45 V CB -0.798 31.027 31.823 0.004 0.000 0.925 45 V HN 0.540 nan 8.190 nan 0.000 0.480 46 G N 4.764 113.568 108.800 0.006 0.000 2.168 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 46 G C 0.886 175.790 174.900 0.006 0.000 0.977 46 G CA 0.978 46.081 45.100 0.005 0.000 0.659 46 G HN 0.991 nan 8.290 nan 0.000 0.533 47 R N -1.844 118.661 120.500 0.009 0.000 2.646 47 R HA 0.501 4.841 4.340 -0.000 0.000 0.226 47 R C 0.181 176.489 176.300 0.013 0.000 0.928 47 R CA 0.402 56.508 56.100 0.010 0.000 1.010 47 R CB 0.521 30.827 30.300 0.010 0.000 1.516 47 R HN 0.346 nan 8.270 nan 0.000 0.621 48 V N 2.355 122.278 119.914 0.015 0.000 2.472 48 V HA 0.350 4.470 4.120 -0.000 0.000 0.290 48 V C -0.346 175.760 176.094 0.020 0.000 1.037 48 V CA -0.472 61.839 62.300 0.018 0.000 0.908 48 V CB 1.770 33.605 31.823 0.019 0.000 0.985 48 V HN 0.204 nan 8.190 nan 0.000 0.454 49 T N 6.735 121.302 114.554 0.022 0.000 2.728 49 T HA 0.358 4.708 4.350 -0.000 0.000 0.296 49 T C -2.172 172.549 174.700 0.034 0.000 0.940 49 T CA -0.678 61.437 62.100 0.025 0.000 1.013 49 T CB 0.870 69.751 68.868 0.022 0.000 0.912 49 T HN 0.505 nan 8.240 nan 0.000 0.484 50 P HA 0.269 nan 4.420 nan 0.000 0.266 50 P C -0.453 176.889 177.300 0.069 0.000 1.195 50 P CA -0.295 62.840 63.100 0.059 0.000 0.768 50 P CB 0.538 32.276 31.700 0.063 0.000 0.838 51 K N 1.776 122.233 120.400 0.095 0.000 2.371 51 K HA 0.208 4.528 4.320 -0.000 0.000 0.251 51 K C -0.426 176.258 176.600 0.140 0.000 0.934 51 K CA -0.702 55.640 56.287 0.091 0.000 0.798 51 K CB 1.167 33.712 32.500 0.075 0.000 1.204 51 K HN 0.259 nan 8.250 nan 0.000 0.427 52 E N 4.020 124.263 120.200 0.071 0.000 2.652 52 E HA -0.144 4.206 4.350 -0.000 0.000 0.255 52 E C 0.166 176.789 176.600 0.039 0.000 0.952 52 E CA 0.579 56.977 56.400 -0.004 0.000 0.947 52 E CB 0.200 29.860 29.700 -0.066 0.000 0.912 52 E HN 0.713 nan 8.360 nan 0.000 0.489 53 W N 3.828 125.129 121.300 0.002 0.000 2.968 53 W HA 0.193 4.853 4.660 -0.000 0.000 0.253 53 W C 0.907 177.426 176.519 0.001 0.000 1.150 53 W CA -0.512 56.834 57.345 0.001 0.000 1.463 53 W CB -0.206 29.255 29.460 0.002 0.000 0.906 53 W HN 0.315 nan 8.180 nan 0.000 0.650 54 R N 0.000 119.936 120.500 -0.941 0.000 2.786 54 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 54 R CA 0.000 55.649 56.100 -0.751 0.000 0.921 54 R CB 0.000 29.636 30.300 -1.107 0.000 0.687 54 R HN 0.000 nan 8.270 nan 0.000 0.535